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CAS Num: 000091-01-0

SMILES : OC(c(cccc1)c1)c(cccc2)c2

CHEM : Benzenemethanol, .alpha.-phenyl-

MOL FOR: C13 H12 O1

MOL WT : 184.24

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.71

Log Kow (Exper. database match) = 2.67

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 311.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.91E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00788 (Modified Grain method)

MP (exp database): 69 deg C

BP (exp database): 298 deg C

VP (exp database): 2.73E-05 mm Hg (3.64E-003 Pa) at 20 deg C

Subcooled liquid VP: 7.44E-005 mm Hg (20 deg C, exp database VP )

: 0.00991 Pa (20 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 891.1

log Kow used: 2.67 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 520 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 338.94 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.76E-008 atm-m3/mole (1.78E-003 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.32E-08 atm-m3/mole (1.34E-003 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.608E-008 atm-m3/mole (1.629E-003 Pa-m3/mole)

VP: 5.91E-005 mm Hg (source: MPBPVP)

WS: 891 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.67 (exp database)

Log Kaw used: -6.268 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.938

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0747

Biowin2 (Non-Linear Model) : 0.9940

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9960 (weeks )

Biowin4 (Primary Survey Model) : 3.7212 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3976

Biowin6 (MITI Non-Linear Model): 0.4194

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4840

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00992 Pa (7.44E-005 mm Hg)

Log Koa (Koawin est ): 8.938

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000302

Octanol/air (Koa) model: 0.000213

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0108

Mackay model : 0.0236

Octanol/air (Koa) model: 0.0167

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.1819 E-12 cm3/molecule-sec

Half-Life = 0.661 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.932 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0172 (Junge-Pankow, Mackay avg)

0.0167 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 736 L/kg (MCI method)

Log Koc: 2.867 (MCI method)

Koc : 97.84 L/kg (Kow method)

Log Koc: 1.991 (Kow method)

Experimental Log Koc: 2.34 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.173 (BCF = 14.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1115 days (HL = 0.07736 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.268 (BCF = 18.54)

Log BAF Arnot-Gobas method (upper trophic) = 1.268 (BAF = 18.54)

log Kow used: 2.67 (expkow database)

Volatilization from Water:

Henry LC: 1.32E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 6.021E+004 hours (2509 days)

Half-Life from Model Lake : 6.569E+005 hours (2.737E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.68 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.58 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.194 15.9 1000

Water 17.7 360 1000

Soil 81.7 720 1000

Sediment 0.48 3.24e+003 0

Persistence Time: 710 hr

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